[1-oxo-1-(propylamino)octan-4-yl] 2-[(2R,4S)-2,4,5,12-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]acetate

C31H37NO9 — CID 70521263

IUPAC[1-oxo-1-(propylamino)octan-4-yl] 2-[(2R,4S)-2,4,5,12-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]acetate
SMILESCCCCC(CCC(=O)NCCC)OC(=O)C[C@@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O)C1)C(=O)c1ccccc1C3=O
InChIInChI=1S/C31H37NO9/c1-3-5-8-17(11-12-22(34)32-13-4-2)41-23(35)16-31(40)14-20-24(21(33)15-31)30(39)26-25(29(20)38)27(36)18-9-6-7-10-19(18)28(26)37/h6-7,9-10,17,21,33,38-40H,3-5,8,11-16H2,1-2H3,(H,32,34)/t17?,21-,31+/m0/s1
InChIKeyQITKWIHWSRTLSE-AUAXPYSLSA-N
MW567.64 g/mol
LogP3.38
Rot. Bonds11

About [1-oxo-1-(propylamino)octan-4-yl] 2-[(2R,4S)-2,4,5,12-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]acetate

[1-oxo-1-(propylamino)octan-4-yl] 2-[(2R,4S)-2,4,5,12-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]acetate (PubChem CID 70521263) has the molecular formula C31H37NO9 and a molecular weight of 567.64 g/mol. Its IUPAC name is [1-oxo-1-(propylamino)octan-4-yl] 2-[(2R,4S)-2,4,5,12-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]acetate.

Molecular Properties

Compound Name[1-oxo-1-(propylamino)octan-4-yl] 2-[(2R,4S)-2,4,5,12-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]acetate
PubChem CID70521263
Molecular FormulaC31H37NO9
Molecular Weight567.64 g/mol
Exact Mass567.25
IUPAC Name[1-oxo-1-(propylamino)octan-4-yl] 2-[(2R,4S)-2,4,5,12-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]acetate
SMILESCCCCC(CCC(=O)NCCC)OC(=O)C[C@@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O)C1)C(=O)c1ccccc1C3=O
InChIInChI=1S/C31H37NO9/c1-3-5-8-17(11-12-22(34)32-13-4-2)41-23(35)16-31(40)14-20-24(21(33)15-31)30(39)26-25(29(20)38)27(36)18-9-6-7-10-19(18)28(26)37/h6-7,9-10,17,21,33,38-40H,3-5,8,11-16H2,1-2H3,(H,32,34)/t17?,21-,31+/m0/s1
InChIKeyQITKWIHWSRTLSE-AUAXPYSLSA-N
XLogP3.38
TPSA170.46 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.64
LogP ≤ 53.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

[(2S,4S)-2,4,5,12-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]methyl acetate
CID 14760066
5-phenylpentyl (2S)-2-[(2R,4S)-2,4,5,12-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]propanoate
CID 70522572
(2R)-N-(2-formamidoethyl)-2,4,5,12-tetrahydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide
CID 170636701
(9S)-6,7,9,11-tetrahydroxy-4-methoxy-9-methyl-8,10-dihydro-7H-tetracene-5,12-dione
CID 142369617
2,4,5,12-tetrahydroxy-7-methoxy-N-methyl-N-[2-(methylamino)ethyl]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide
CID 166149911
N-[(2R,3R,4S,6R)-6-[[(1S)-3-ethyl-3,5,12-trihydroxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-2,2,2-trifluoroacetamide
CID 88679176
(7S,9S,10R)-9-acetyl-9-amino-6,7,10,11-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 139619879
9-acetyl-6,7,9,11-tetrahydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;molecular iodine
CID 157425518
(7S,9S)-7-[(2S,4R,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-9-ethyl-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 25009242
dipotassium;(7S,9S)-9-acetyl-6,7,9,11-tetrahydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;carbonate
CID 70637043
(7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-9-ethyl-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride
CID 70457790
2,2,2-trifluoro-N-[(2S,3R,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(hydroxymethyl)-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]acetamide
CID 88679314

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(propylamino)octan-4-yl] 2-[(2R,4S)-2,4,5,12-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]acetate?
The IUPAC name of [1-oxo-1-(propylamino)octan-4-yl] 2-[(2R,4S)-2,4,5,12-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]acetate (CID 70521263) is [1-oxo-1-(propylamino)octan-4-yl] 2-[(2R,4S)-2,4,5,12-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]acetate.
What is the SMILES notation for [1-oxo-1-(propylamino)octan-4-yl] 2-[(2R,4S)-2,4,5,12-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]acetate?
The canonical SMILES for [1-oxo-1-(propylamino)octan-4-yl] 2-[(2R,4S)-2,4,5,12-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]acetate is CCCCC(CCC(=O)NCCC)OC(=O)C[C@@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O)C1)C(=O)c1ccccc1C3=O.
What is the InChIKey of [1-oxo-1-(propylamino)octan-4-yl] 2-[(2R,4S)-2,4,5,12-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]acetate?
The InChIKey is QITKWIHWSRTLSE-AUAXPYSLSA-N. The full InChI is InChI=1S/C31H37NO9/c1-3-5-8-17(11-12-22(34)32-13-4-2)41-23(35)16-31(40)14-20-24(21(33)15-31)30(39)26-25(29(20)38)27(36)18-9-6-7-10-19(18)28(26)37/h6-7,9-10,17,21,33,38-40H,3-5,8,11-16H2,1-2H3,(H,32,34)/t17?,21-,31+/m0/s1.
What are the key properties of [1-oxo-1-(propylamino)octan-4-yl] 2-[(2R,4S)-2,4,5,12-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]acetate?
[1-oxo-1-(propylamino)octan-4-yl] 2-[(2R,4S)-2,4,5,12-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]acetate has a molecular weight of 567.64 g/mol, XLogP of 3.38, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(propylamino)octan-4-yl] 2-[(2R,4S)-2,4,5,12-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]acetate is sourced from PubChem (CID 70521263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).